4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline

C18H20N2 — CID 3033732

IUPAC4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline
SMILESNc1ccc([C@H]2c3ccccc3[C@@H]3NCCC[C@H]23)cc1
InChIInChI=1S/C18H20N2/c19-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)18-16(17)6-3-11-20-18/h1-2,4-5,7-10,16-18,20H,3,6,11,19H2/t16-,17+,18+/m1/s1
InChIKeyWRODVCIVODHZFB-SQNIBIBYSA-N
MW264.37 g/mol
LogP3.45
Rot. Bonds1

About 4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline

4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline (PubChem CID 3033732) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline
PubChem CID3033732
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline
SMILESNc1ccc([C@H]2c3ccccc3[C@@H]3NCCC[C@H]23)cc1
InChIInChI=1S/C18H20N2/c19-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)18-16(17)6-3-11-20-18/h1-2,4-5,7-10,16-18,20H,3,6,11,19H2/t16-,17+,18+/m1/s1
InChIKeyWRODVCIVODHZFB-SQNIBIBYSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline?
The IUPAC name of 4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline (CID 3033732) is 4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline.
What is the SMILES notation for 4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline?
The canonical SMILES for 4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline is Nc1ccc([C@H]2c3ccccc3[C@@H]3NCCC[C@H]23)cc1.
What is the InChIKey of 4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline?
The InChIKey is WRODVCIVODHZFB-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H20N2/c19-13-9-7-12(8-10-13)17-14-4-1-2-5-15(14)18-16(17)6-3-11-20-18/h1-2,4-5,7-10,16-18,20H,3,6,11,19H2/t16-,17+,18+/m1/s1.
What are the key properties of 4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline?
4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline has a molecular weight of 264.37 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,5S,9bR)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline is sourced from PubChem (CID 3033732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).